[Wien] x symmetry 2 missing

[Sherif Yehia]

Hello 

I would like to ask if wien2k can perform Quasi harmonic approximation
Thanks all for the help 

    On Thursday, April 19, 2012 11:29 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
 

 Most likely another "rounding problem".

      -3    0.33333333  0.66667000  0.20839000

coordinates like 0.66667000  are NOT 2/3 and thus pose a severe problem.

Start all over again, correct the positions already in your xyz file,
and probably nn or sgroup will also find some "equivalency" of some atoms
and higher symmetry.


Am 19.04.2012 19:26, schrieb MingWenmei:
> Sorry I forgot to attach the two files. Now they are here
>
> Dear all,
>
> I'm trying to do a calculation of slab structure, but in the initialization "symmetry" is always stuck there with the warning "symmetry(00:58:14) 2 missing". As I looked into the
> source code this warning is from "SRC_symmetry/dirdef.f. Basically it terminated when trying to determine the local rotation matrix and symmetry. So in struct_st it only has the
> first 4 four atoms with the remaining 28 omiited.
>
> I searched for previous similar cases like http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. I replaced the rstruc.f and recompiled, but problem is still
> here without any effect.
>
> Please take a look at the attached for Struct and Struct_st files I got. Any help will be greatly appreciated.
>
> Thanks so much.
> Wenmei
>
>
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-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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